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	hartrees
Energy at 0K	-1393.808809
Energy at 298.15K	-1393.809849
HF Energy	-1393.808809
Nuclear repulsion energy	284.753958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1291	1234	199.86
2	A'	514	491	80.44
3	A'	354	338	7.07
4	A'	192	184	0.03
5	A"	470	449	186.08
6	A"	289	276	3.34

Atom	x (Å)	y (Å)	z (Å)
S1	0.178	0.716	0.000
O2	-1.112	1.352	0.000
Cl3	0.178	-0.655	1.550
Cl4	0.178	-0.655	-1.550

	S1	O2	Cl3	Cl4
S1		1.4381	2.0699	2.0699
O2	1.4381		2.8452	2.8452
Cl3	2.0699	2.8452		3.1009
Cl4	2.0699	2.8452	3.1009

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	107.021		O2	S1	Cl4	107.021
Cl3	S1	Cl4	97.015

All results from a given calculation for SOCl₂ (thionyl chloride)

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	S	0.724
2	O	-0.582
3	Cl	-0.071
4	Cl	-0.071

	x	y	z	Total
	1.604	0.012	0.000	1.604
CHELPG
AIM
ESP

	x	y	z
x	6.490	-0.882	0.000
y	-0.882	8.522	0.000
z	0.000	0.000	10.556

<r²>	159.046
(<r²>)^1/2	12.611

All results from a given calculation for SOCl2 (thionyl chloride)

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

All results from a given calculation for SOCl₂ (thionyl chloride)